N-butyl-N-[2-[cyclohexyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]thiophene-2-carboxamide

C29H36FN3O2S — CID 4685996

About N-butyl-N-[2-[cyclohexyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]thiophene-2-carboxamide

N-butyl-N-[2-[cyclohexyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]thiophene-2-carboxamide (PubChem CID 4685996) has the molecular formula C29H36FN3O2S and a molecular weight of 509.69 g/mol. Its IUPAC name is N-butyl-N-[2-[cyclohexyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-butyl-N-[2-[cyclohexyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]thiophene-2-carboxamide
• PubChem CID: 4685996
• Molecular Formula: C29H36FN3O2S
• Molecular Weight: 509.69 g/mol
• Exact Mass: 509.25
• IUPAC Name: N-butyl-N-[2-[cyclohexyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]thiophene-2-carboxamide
• SMILES: CCCCN(CC(=O)N(Cc1cccn1Cc1ccc(F)cc1)C1CCCCC1)C(=O)c1cccs1
• InChI: InChI=1S/C29H36FN3O2S/c1-2-3-17-32(29(35)27-12-8-19-36-27)22-28(34)33(25-9-5-4-6-10-25)21-26-11-7-18-31(26)20-23-13-15-24(30)16-14-23/h7-8,11-16,18-19,25H,2-6,9-10,17,20-22H2,1H3
• InChIKey: YSCLWICBVZEUBD-UHFFFAOYSA-N
• XLogP: 6.34
• TPSA: 45.55 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.69
LogP ≤ 5	6.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-butyl-N-[2-[cyclohexyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]thiophene-2-carboxamide?

The IUPAC name of N-butyl-N-[2-[cyclohexyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]thiophene-2-carboxamide (CID 4685996) is N-butyl-N-[2-[cyclohexyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]thiophene-2-carboxamide.

What is the SMILES notation for N-butyl-N-[2-[cyclohexyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]thiophene-2-carboxamide?

The canonical SMILES for N-butyl-N-[2-[cyclohexyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]thiophene-2-carboxamide is CCCCN(CC(=O)N(Cc1cccn1Cc1ccc(F)cc1)C1CCCCC1)C(=O)c1cccs1.

What is the InChIKey of N-butyl-N-[2-[cyclohexyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]thiophene-2-carboxamide?

The InChIKey is YSCLWICBVZEUBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36FN3O2S/c1-2-3-17-32(29(35)27-12-8-19-36-27)22-28(34)33(25-9-5-4-6-10-25)21-26-11-7-18-31(26)20-23-13-15-24(30)16-14-23/h7-8,11-16,18-19,25H,2-6,9-10,17,20-22H2,1H3.

What are the key properties of N-butyl-N-[2-[cyclohexyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]thiophene-2-carboxamide?

N-butyl-N-[2-[cyclohexyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]thiophene-2-carboxamide has a molecular weight of 509.69 g/mol, XLogP of 6.34, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-butyl-N-[2-[cyclohexyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]thiophene-2-carboxamide is sourced from PubChem (CID 4685996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).